Geometry & MOs

Info

ID:	396116
PubChem CID:	135027440
Reduced:	SiO5C23H38 (1)
Stoich.:	AB5C23D38 (1)
Weight, g/mol:	359.086583
ΔH_f, kcal/mol:	-259.76
Dipole, Da:	3.37
IP(EA), eV:	-8.59(0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 5-(3-nitrophenyl)-1,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6,7-dicarboxylate

Drug info:

PubChemData

Smile

C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C=C)OC(=O)C(C)OCC1=CC=C(C=C1)OC

DOS

IR

Vibrations